scholarly journals Accurate and rapid calculation of hydration free energy and its physical implication for biomolecular functions

2020 ◽  
Vol 12 (2) ◽  
pp. 469-480 ◽  
Author(s):  
Masahiro Kinoshita ◽  
Tomohiko Hayashi
Keyword(s):  
Free Energy ◽  
Hydration Free Energy ◽  
Physical Implication ◽  
Rapid Calculation

Can the anomalous aqueous solubility of β-cyclodextrin be explained by its hydration free energy alone?

2008 ◽  
Vol 10 (22) ◽  
pp. 3236 ◽  
Author(s):  
Wensheng Cai ◽  
Tingting Sun ◽  
Xueguang Shao ◽  
Christophe Chipot
Keyword(s):  
Free Energy ◽  
Aqueous Solubility ◽  
Hydration Free Energy

Length-Scale Dependence of Hydration Free Energy: Effect of Solute Charge

2011 ◽  
Vol 145 (2) ◽  
pp. 253-264 ◽  
Author(s):  
Jihang Wang ◽  
Dusan Bratko ◽  
Alenka Luzar
Keyword(s):  
Free Energy ◽  
Scale Dependence ◽  
Length Scale ◽  
Hydration Free Energy ◽  
Energy Effect

Generalized Born implicit solvent models for small molecule hydration free energies

2017 ◽  
Vol 19 (2) ◽  
pp. 1677-1685 ◽  
Author(s):  
Martin Brieg ◽  
Julia Setzler ◽  
Steffen Albert ◽  
Wolfgang Wenzel
Keyword(s):  
Free Energy ◽  
Small Molecules ◽  
Implicit Solvent ◽  
Free Energies ◽  
Hydration Free Energy ◽  
Energy Estimation ◽  
Generalized Born ◽  
Solvent Models ◽  
Molecular Force ◽  
Implicit Solvent Models

Hydration free energy estimation of small molecules from all-atom simulations was widely investigated in recent years, as it provides an essential test of molecular force fields and our understanding of solvation effects.

A simple COSMO-based method for calculation of hydration energies of neutral molecules

2019 ◽  
Vol 21 (34) ◽  
pp. 18706-18713 ◽  
Author(s):  
Alexander A. Voityuk ◽  
Sergei F. Vyboishchikov
Keyword(s):  
Free Energy ◽  
Accurate Method ◽  
Hydration Free Energy ◽  
Hydration Energies

A simple yet accurate method to estimate hydration free energy of neutral molecules is developed.

scholarly journals Orientational ordering of water in extended hydration shells of cations is ion-specific and is correlated directly with viscosity and hydration free energy

2017 ◽  
Vol 19 (36) ◽  
pp. 24678-24688 ◽  
Author(s):  
Yixing Chen ◽  
Halil I. Okur ◽  
Chungwen Liang ◽  
Sylvie Roke
Keyword(s):  
Free Energy ◽  
Aqueous Solutions ◽  
Hydration Free Energy ◽  
Specific Ion Effects ◽  
Hydration Shells ◽  
Orientational Ordering ◽  
Ion Effects

Specific ion effects in aqueous solutions are investigated at the molecular, nanoscopic and macroscopic levels.

Hydration free energy of water

1995 ◽  
Vol 99 (38) ◽  
pp. 14188-14194 ◽  
Author(s):  
Gerhard Hummer ◽  
Lawrence R. Pratt ◽  
Angel E. Garcia
Keyword(s):  
Free Energy ◽  
Hydration Free Energy
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